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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-08 12:43:29 +01:00
qp2/src
2020-04-07 11:42:29 +02:00
..
ao_basis Develop (#15) 2019-03-07 16:29:06 +01:00
ao_one_e_ints minor name change 2019-12-09 12:16:48 -06:00
ao_two_e_erf_ints added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f 2019-05-27 15:17:10 +02:00
ao_two_e_ints Fixed type conversions 2019-12-03 00:15:01 +01:00
aux_quantities added the definition of the input density in the AO basis 2019-04-09 00:10:01 +02:00
basis_correction properly added basis_correction 2020-04-07 11:03:19 +02:00
becke_numerical_grid changed some radiis for DFT 2019-08-30 20:00:29 +02:00
bitmask fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm 2020-04-02 14:22:01 +02:00
cas_based_on_top added cas_based_on_top 2020-04-07 11:42:29 +02:00
casscf Merge branch 'dev' into cleaning_dft 2020-03-31 19:03:41 +02:00
cipsi Fixed never stopping FCI 2020-04-06 00:03:59 +02:00
cis First python3 3 working installation 2020-03-17 18:02:29 +01:00
cisd cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
davidson cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
davidson_dressed Initial commit 2019-01-25 11:39:31 +01:00
davidson_undressed Initial commit 2019-01-25 11:39:31 +01:00
density_for_dft beginning the cleaning of two_body_rdm 2020-03-18 15:13:49 +01:00
determinants cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
dft_keywords removed small bug 2020-03-30 19:30:29 +02:00
dft_one_e First python3 3 working installation 2020-03-17 18:02:29 +01:00
dft_utils_in_r parallel sections for dft_utils_in_r 2020-04-05 13:58:17 +02:00
dft_utils_one_e modified pbe.irp.f 2020-03-31 14:13:49 +02:00
dressing Initial commit 2019-01-25 11:39:31 +01:00
dummy Develop (#15) 2019-03-07 16:29:06 +01:00
ecmd_utils properly added basis_correction 2020-04-07 11:03:19 +02:00
electrons Initial commit 2019-01-25 11:39:31 +01:00
ezfio_files added basis correction and test 2020-04-06 15:06:16 +02:00
fci Fixed test file 2020-02-05 16:49:59 +01:00
functionals parallel sections for dft_utils_in_r 2020-04-05 13:58:17 +02:00
generators_cas Fixed small bugs 2019-06-27 23:46:30 +02:00
generators_full Initial commit 2019-01-25 11:39:31 +01:00
hartree_fock added basis correction and test 2020-04-06 15:06:16 +02:00
iterations Printing of components of energy: 2019-06-05 15:38:05 +02:00
kohn_sham Develop (#10) 2019-02-22 19:19:58 +01:00
kohn_sham_rs Fixing tests 2020-02-05 13:11:04 +01:00
mo_basis Added imaginary EZFIO arrays for one-e 2019-12-02 18:18:30 +01:00
mo_guess Initial commit 2019-01-25 11:39:31 +01:00
mo_one_e_ints modified pbe.irp.f 2020-03-31 14:13:49 +02:00
mo_two_e_erf_ints Initial commit 2019-01-25 11:39:31 +01:00
mo_two_e_ints Fixed bug in get_d0 2019-10-29 12:15:20 +01:00
mpi Initial commit 2019-01-25 11:39:31 +01:00
mu_of_r added mu_of_r 2020-04-07 11:01:24 +02:00
nuclei minor name change 2019-12-09 12:16:48 -06:00
perturbation First python3 3 working installation 2020-03-17 18:02:29 +01:00
pseudo Initial commit 2019-01-25 11:39:31 +01:00
psiref_cas Initial commit 2019-01-25 11:39:31 +01:00
psiref_utils Initial commit 2019-01-25 11:39:31 +01:00
scf_utils Merge localhost:qp2 into dev 2020-03-06 13:57:08 +01:00
selectors_cassd Warnings in documentation 2019-01-29 17:09:08 +01:00
selectors_full Fixed previous commit 2019-07-02 23:30:36 +02:00
selectors_utils Initial commit 2019-01-25 11:39:31 +01:00
single_ref_method Initial commit 2019-01-25 11:39:31 +01:00
tools cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
two_body_rdm added basis correction and test 2020-04-06 15:06:16 +02:00
two_rdm_routines fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm 2020-04-02 14:22:01 +02:00
utils Fixed type conversions 2019-12-03 00:15:01 +01:00
utils_periodic Slowly merging periodic in dev 2020-03-18 16:35:41 +01:00
zmq Added f77_zmq_free.h for gfortran 2020-03-05 14:19:43 +01:00
README.rst renaming in functionals/sr_pbe.irp.f 2020-04-02 16:24:33 +02:00

==========================
The core modules of the QP
==========================

*** How are handled the DFT functionals in QP2 ?
================================================
    The Exchange and Correlation energies/potentials can be accessed by the following providers 
    energy_x
    energy_c
    potential_x_alpha_ao
    potential_c_alpha_ao
    potential_x_beta_ao
    potential_c_beta_ao

    These providers are automatically linked to the providers of the actual exchange/correlation energies of a given functional 
    through the character keywords 
    "exchange_functional"
    "correlation_functional"

    All the providers for the available functionals are in the folder "functionals", with one file "my_functional.irp.f" per functional.  

    Ex : if "exchange_functional" == "sr_pbe", then energy_x will contain the exchange correlation functional defined in "functiona/sr_pbe.irp.f", which corresponds to the short-range PBE functional (at the value mu_erf for the range separation parameter) 


*** How to add a new functional in QP2 
======================================

    Creating a new functional and propagating it through the whole QP2 programs is easy as all dependencies are handled by a script. 

    To do so, let us assume that the name of your functional is "my_func". 
    Then you just have to create the file "my_func.irp.f" in the folder "functional" which shoud contain 

    +) if you're adding an exchange functional, then create the provider "energy_x_my_func" 

    +) if you're adding a correlation functional, create the provider "energy_c_my_func" 
    
    +) if you want to add the echange potentials, create the providers "potential_x_alpha_ao_my_func", "potential_x_beta_ao_my_func"  which are the exchange potentials on the AO basis for the alpha/beta electrons 

    +) if you want to add the correlation potentials, create the providers "potential_c_alpha_ao_my_func", "potential_c_beta_ao_my_func"  which are the correlation potentials on the AO basis for the alpha/beta electrons 
    
    That's all :) 
   
    Then, when running whatever DFT calculation or accessing/using the providers: 
    energy_x
    energy_c
    potential_x_alpha_ao
    potential_c_alpha_ao
    potential_x_beta_ao
    potential_c_beta_ao
 
    if exchange_functional = mu_func, then you will automatically have access to what you need, such as kohn sham orbital optimization and so on ...